methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate

C12H20N2O2 — CID 121212906

IUPACmethyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(C)C)n[nH]c1CC(C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)6-9-10(12(15)16-5)11(8(3)4)14-13-9/h7-8H,6H2,1-5H3,(H,13,14)
InChIKeyNFFMPPFVWNHKTJ-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.52
Rot. Bonds4

About methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate

methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate (PubChem CID 121212906) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate
PubChem CID121212906
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(C)C)n[nH]c1CC(C)C
InChIInChI=1S/C12H20N2O2/c1-7(2)6-9-10(12(15)16-5)11(8(3)4)14-13-9/h7-8H,6H2,1-5H3,(H,13,14)
InChIKeyNFFMPPFVWNHKTJ-UHFFFAOYSA-N
XLogP2.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-ethyl-3-propan-2-yl-1H-pyrazole-4-carboxylate
CID 121212808
methyl 5-(2-methylpropyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
CID 117225155
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221
methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
CID 84682330
methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
CID 62080110
4-fluoro-5-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
CID 118484988
1-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)ethanone
CID 10749582
methyl 4-amino-6-methyl-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 116647606
methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate
CID 121213111
5-(2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-carboxylic acid
CID 105464153
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
methyl 3-(5-methyl-3-propan-2-yl-1H-pyrazol-4-yl)propanoate
CID 121212752

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate (CID 121212906) is methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate is COC(=O)c1c(C(C)C)n[nH]c1CC(C)C.
What is the InChIKey of methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate?
The InChIKey is NFFMPPFVWNHKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-7(2)6-9-10(12(15)16-5)11(8(3)4)14-13-9/h7-8H,6H2,1-5H3,(H,13,14).
What are the key properties of methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate?
methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-3-propan-2-yl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 121212906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).